Quantum-Chemical Study of Formation of Alkyl- and Alkenyladamantanes by Ionic Alkylation with Olefins

The thermodynamic parameters of formation reactions (total energy at 0 K, enthalpy, and Gibbs free energy at a temperature of 298.15 K and a pressure of 101 325 Pa) were estimated in the B3LYP-D3(BJ)/6-311++G** approximation for the products of ionic alkylation of adamantane and lower alkyladamantan...

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Published inKinetics and catalysis Vol. 65; no. 2; pp. 93 - 100
Main Authors Baranov, N. I., Bagrii, E. I., Safir, R. E., Cherednichenko, A. G., Bozhenko, K. V., Maksimov, A. L.
Format Journal Article
LanguageEnglish
Published Moscow Pleiades Publishing 01.04.2024
Springer Nature B.V
Subjects
Alkenes
Alkylation
Aluminum chloride
Catalysis
Chemistry
Chemistry and Materials Science
Enthalpy
Gibbs free energy
Physical Chemistry
Propylene
Quantum chemistry
acid catalysis
alkyl- and alkenyladamantanes
vinyladamantanes
propenyladamantanes
reactivity of lower adamantanes
ionic alkylation of adamantane with olefins
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Summary:The thermodynamic parameters of formation reactions (total energy at 0 K, enthalpy, and Gibbs free energy at a temperature of 298.15 K and a pressure of 101 325 Pa) were estimated in the B3LYP-D3(BJ)/6-311++G** approximation for the products of ionic alkylation of adamantane and lower alkyladamantanes with ethylene and propylene. Aluminum chloride was used as an acid catalyst model. The quantum-chemical calculations demonstrated the effect of methyl groups in adamantanes and the molecular weight of the olefin on the energetics of formation of the corresponding alkyl- and alkenyladamantanes.
ISSN:0023-1584
1608-3210
DOI:10.1134/S0023158423601171